2-(azepan-1-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 340265
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2CCCCCC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CN1CCCCCC1
• InChI: InChI=1S/C22H31N5O/c28-21(18-25-12-3-1-2-4-13-25)26-14-7-20(8-15-26)22-24-11-16-27(22)17-19-5-9-23-10-6-19/h5-6,9-11,16,20H,1-4,7-8,12-15,17-18H2
• InChIKey: QIXMCZMQKDYXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-oxo-2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1350513
• LogD (pH = 7.4): 0.5234041
• Log P: 1.6082708
• 摩尔折射率: 110.9754 cm^3
• 极化性: 42.813366 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5